2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one

C14H16ClNO — CID 84612691

IUPAC2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one
SMILESO=C1CC2CCC1CN2Cc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO/c15-12-4-1-10(2-5-12)8-16-9-11-3-6-13(16)7-14(11)17/h1-2,4-5,11,13H,3,6-9H2
InChIKeySRIKFAZDSWZUJD-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.89
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one

2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612691) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612691
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one
SMILESO=C1CC2CCC1CN2Cc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO/c15-12-4-1-10(2-5-12)8-16-9-11-3-6-13(16)7-14(11)17/h1-2,4-5,11,13H,3,6-9H2
InChIKeySRIKFAZDSWZUJD-UHFFFAOYSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one (CID 84612691) is 2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one is O=C1CC2CCC1CN2Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is SRIKFAZDSWZUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-12-4-1-10(2-5-12)8-16-9-11-3-6-13(16)7-14(11)17/h1-2,4-5,11,13H,3,6-9H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one?
2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 249.74 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).